3,8-dimethyl-1-(4-nitrophenyl)-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one

Systemtic Name: 3,8-dimethyl-1-(4-nitrophenyl)-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one Openeye Name: 3,8-dimethyl-1-(4-nitrophenyl)-5-tetrahydropyran-4-yl-1,3,4-benzotriazepin-2-one CAS Name: 3,8-dimethyl-1-(4-nitrophenyl)-5-(4-oxanyl)-1,3,4-benzotriazepin-2-one IUPAC Name: 3,8-dimethyl-1-(4-nitrophenyl)-5-(oxan-4-yl)-1,3,4-benzotriazepin-2-one Traditional Name: 3,8-dimethyl-1-(4-nitrophenyl)-5-tetrahydropyran-4-yl-1,3,4-benzotriazepin-2-one Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=NN(C(=O)N2C3=CC=C(C=C3)[N+](=O)[O-])C)C4CCOCC4

Isomeric SMILES

CC1=CC2=C(C=C1)C(=NN(C(=O)N2C3=CC=C(C=C3)[N+](=O)[O-])C)C4CCOCC4

InChI

InChI=1S/C21H22N4O4/c1-14-3-8-18-19(13-14)24(16-4-6-17(7-5-16)25(27)28)21(26)23(2)22-20(18)15-9-11-29-12-10-15/h3-8,13,15H,9-12H2,1-2H3